3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile

C15H12N4OS — CID 43518360

IUPAC3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
SMILESCOc1ccc2nc(Sc3ccc(C#N)cc3N)[nH]c2c1
InChIInChI=1S/C15H12N4OS/c1-20-10-3-4-12-13(7-10)19-15(18-12)21-14-5-2-9(8-16)6-11(14)17/h2-7H,17H2,1H3,(H,18,19)
InChIKeyXRHQUDQKQWOSOW-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.18
Rot. Bonds3

About 3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile

3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile (PubChem CID 43518360) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
PubChem CID43518360
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
SMILESCOc1ccc2nc(Sc3ccc(C#N)cc3N)[nH]c2c1
InChIInChI=1S/C15H12N4OS/c1-20-10-3-4-12-13(7-10)19-15(18-12)21-14-5-2-9(8-16)6-11(14)17/h2-7H,17H2,1H3,(H,18,19)
InChIKeyXRHQUDQKQWOSOW-UHFFFAOYSA-N
XLogP3.18
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile (CID 43518360) is 3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile is COc1ccc2nc(Sc3ccc(C#N)cc3N)[nH]c2c1.
What is the InChIKey of 3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is XRHQUDQKQWOSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-20-10-3-4-12-13(7-10)19-15(18-12)21-14-5-2-9(8-16)6-11(14)17/h2-7H,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile?
3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 296.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 43518360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).